1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea

C14H14N6O2 — CID 22433690

IUPAC1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2c(C)nc3nc[nH]n3c2=O)cc1
InChIInChI=1S/C14H14N6O2/c1-8-3-5-10(6-4-8)18-14(22)19-11-9(2)17-13-15-7-16-20(13)12(11)21/h3-7H,1-2H3,(H,15,16,17)(H2,18,19,22)
InChIKeyXUZIXUOJVPTKQJ-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.68
Rot. Bonds2

About 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea

1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea (PubChem CID 22433690) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea
PubChem CID22433690
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2c(C)nc3nc[nH]n3c2=O)cc1
InChIInChI=1S/C14H14N6O2/c1-8-3-5-10(6-4-8)18-14(22)19-11-9(2)17-13-15-7-16-20(13)12(11)21/h3-7H,1-2H3,(H,15,16,17)(H2,18,19,22)
InChIKeyXUZIXUOJVPTKQJ-UHFFFAOYSA-N
XLogP1.68
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea (CID 22433690) is 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2c(C)nc3nc[nH]n3c2=O)cc1.
What is the InChIKey of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea?
The InChIKey is XUZIXUOJVPTKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-8-3-5-10(6-4-8)18-14(22)19-11-9(2)17-13-15-7-16-20(13)12(11)21/h3-7H,1-2H3,(H,15,16,17)(H2,18,19,22).
What are the key properties of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea?
1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea has a molecular weight of 298.31 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 22433690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).